N-[(5-methylpyrazin-2-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 788367
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1ncc(nc1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1ncc(nc1)C
• InChI: InChI=1S/C15H21N5O/c1-10-7-17-13(8-16-10)9-18-15(21)6-5-14-11(2)19-20(4)12(14)3/h7-8H,5-6,9H2,1-4H3,(H,18,21)
• InChIKey: PHZDIMJYBREYDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.967077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26947725
• LogD (pH = 7.4): -0.2669739
• Log P: -0.2669419
• 摩尔折射率: 91.6982 cm^3
• 极化性: 30.569 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.35
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5